8-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 850923
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: n1c(onc1CN1CCC2(OC(=O)NC2)CCC1)c1occc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H18N4O4/c20-14-16-10-15(22-14)4-2-6-19(7-5-15)9-12-17-13(23-18-12)11-3-1-8-21-11/h1,3,8H,2,4-7,9-10H2,(H,16,20)
• InChIKey: HPYWTGOHQLKUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.776276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20317265
• LogD (pH = 7.4): 1.0289898
• Log P: 1.1290714
• 摩尔折射率: 91.2344 cm^3
• 极化性: 31.234045 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.7
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 3